System and method for improved computer drug design

a computer and drug design technology, applied in the field of system and method for improving computer drug design, can solve the problems of cpu intensive numerical location of minima, impracticality of timeframe, and nullification of any computational advantage gained, so as to achieve rapid minimization and reduce potential energy

Inactive Publication Date: 2010-09-21
DRUG DESIGN METHODOLOGIES
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  • Abstract
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Benefits of technology

[0043]In a first embodiment of a system for computer-aided drug design, the system includes adaptive sampling functionality and rapid minimization functionality. The rapid minimization functionality employs iterative fitting of multi-atomic subunits by perturbing the location of the multi-atomic subunits in a real-space direction that reduces potential energy.

Problems solved by technology

Calculating derivatives for all the energy terms and locating minima numerically is CPU intensive in its own right.
As such, even the fastest of commercially available minimizers currently requires several minutes to relax a typical ligand-receptor structure.
This nullifies any computational advantage gained from employing a rough conformational search.
For most real-time applications, including docking, automated ligand refinement, and virtual screening, this timeframe is impractical.

Method used

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Embodiment Construction

[0065]For the purposes of promoting an understanding of the principles of the invention, reference will now be made to the embodiment illustrated in the drawings and specific language will be used to describe the same. It will nevertheless be understood that no limitation of the scope of the invention is thereby intended. Alterations and modifications in the illustrated device, and further applications of the principles of the invention as illustrated therein are herein contemplated as would normally occur to one skilled in the art to which the invention relates.

[0066]A preferred embodiment improved system for computer-aided drug design according to the present invention provides greatly improved efficiency of computational methods, to much more rapidly and efficiently generate new drugs. The present invention provides rapid minimization techniques to improve the efficiency of conformational searching. Using the present invention enables the virtual screening of entire corporate dat...

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Abstract

A system and method for computer-aided drug design employs adaptive sampling and iterative fitting of multi-atomic subunits. The iterative fitting is performed by successive perturbation of the location of the multi-atomic subunits in directions that reduces potential energy.

Description

PRIORITY[0001]This utility patent application claims priority from U.S. Provisional Patent Application No. 60 / 602,955, filed Aug. 19, 2004, and from U.S. Utility patent application Ser. No. 10 / 288,851, the entire specifications of which are hereby incorporated herein.BACKGROUND OF THE INVENTION[0002]Discovery and development of drugs is a lengthy, expensive, and often unsuccessful process. Typically, it takes 12 to 16 years, and more than $500 million from the original concept to the market introduction of a new drug. Numerous software packages have been developed to assist in the development of new drugs. Unfortunately, all of these programs must make tradeoffs between completeness of their searching functions and the speed of their computations. In other words, drug design software that includes more efficient computational methods has a better chance of identifying new, useful drugs.[0003]As is known by those skilled in the art, the vast majority of drugs are small molecules desi...

Claims

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Application Information

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Patent Type & Authority Patents(United States)
IPC IPC(8): G01N33/48G06G7/48G16B15/30
CPCG06F19/706G06F19/16G06F19/705G16B15/00G16C20/40G16C20/50G16B15/30
Inventor HO, CHRIS MEICHUNG WANG
Owner DRUG DESIGN METHODOLOGIES
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